报告介绍 报告摘要： 分子运动，尤其是粒子在微纳尺度受限空间中的运动行为是影响微纳器件性能的重要因素。因此从微观层面深入研究并掌握粒子在微纳受限空间中的运动规律具有非常重要的意义。计算机模拟作为一种重要的理论研究手段，在对分子运动过程的研究中有着显著的优势。随机行走理论提取了影响分子扩散行为的关键信息，对实际过程进行合理简化，提高了模拟效率，可以很好地用来描述微纳尺度下的分子运动。报告基于课题组自主开发的随机...

报告介绍 报告人简介：　　魏晓玲，男，1986年生。2008年本科毕业于中国科学技术大学高分子科学与工程系，后于2008-2013年在香港中文大学化学系学习并获得博士学位。2013年到2014年在香港理工大学进行博士后学习研究，并于2014年11月进入美国德州大学奥斯汀分校从事博士后研究员工作。研究背景和兴趣主要包括生物传感器及生物医学材料，微纳电子器件，脑电极，界面胶体物理化学，功能高分子等。迄今在国际期刊上发表学术论文20余篇，包括Scien...

报告介绍 Abstract：  3D models represent a 3D object using a collection of points in 3D space, connected by various geometric entities such as triangles, lines, curved surfaces, etc. 3D models can be created by hand, algorithmically (procedural modeling), or scanned. Today, 3D models are used in a wide variety of fields. The medical industry uses detailed models of organs. The movie industry uses them a...

报告介绍 报告摘要： 　　Among numerous photovoltaic (PV) technology candidates with various materials and architecture systems to address the issues of providing affordable and clean solar energy, multi-junction solar cells (MJSC) become the first choice owing to their unique advantages, including high photovoltage, reduced carrier thermalization loss, and high efficiency potentials, which also enable their ...

报告介绍 Abstract:　　Zinc-based batteries have found applications in devices ranging from hearing aid to grid-scale batteries, due to their superior safety and low cost compared to Li-ion counterpart. Albeit the high energy density, zinc-based batteries, particularly zinc anodes, have poor rechargeability. Since the launch of my lab at Georgia Tech in January 2017, we have focused on developing tools to unc...

报告介绍 报告摘要：　　Animal silks, produced by spider and silkworms, have attracted the attention of scientists and engineers for more than a century, not only because of their marvelous mechanical properties, but also owing to their diverse applications in textile, optical, and biomedical fields. In addition to in-depth studies of the physical properties and functionality of natural silks, experimental at...

报告介绍 Abstract：The structure design of an electrode is one of the most important factors affecting its reaction kinetics, the capability of mass transportation with electrolyte, and consequently the performance of an electrochemical energy storage or conversion system. A successful approach that has been widely demonstrated is to construct a three-dimensional (3D) nanoscale-structured electrode, which en...

报告介绍 报告摘要： A wide range of time-resolved spectroscopic techniques which span the infrared to the X-ray regimes and can be used for probing the nonadiabatic dynamics in the vicinity of conical intersections, transient electronic and vibrational probes and their theoretical signal calculations are surveyed. Multidimensional spectroscopy uses sequences of optical pulses to study dynamical processes in ...

报告介绍 Abstract： On-chip integrated and scalable quantum optical circuits, if realized, offer a breakthrough in the science and technology of quantum information processing. So far epitaxical semiconductor quantum dots, predominantly of the lattice mismatch strain-driven 3D coherent island genre, have provided a relatively easily accessed platform for exploration of many aspects of needed single photon ge...

报告介绍 Abstract:　　Protein-protein interactions (PPIs) play a crucial role in most cellular signaling events, therefore are considered as potential therapeutic targets. However, most PPIs usually have larger contact surface area than that of G-protein-coupled receptors or protein kinases described as “druggable” targets. Therefore, developing molecular mimicry of chemically stabilized protein ...

报告介绍 Abstract:　　The study of molecule/metal interfaces is important for fundamental and applied surface science, and the electronic properties of these interfaces can be tuned by controlling their geometries. In this regard, a particular challenge for electronic structure theory is to reliably model the structure and stability of such hybrid interfaces. Here, we demonstrate that our DFT+vdWsurf method,...

报告介绍 Abstract:Resistance-nodulation-cell division efflux pumps are integral membrane proteins that catalyze the export of substrates across cell membranes. Within the hydrophobe-amphiphile efflux subfamily, these resistance-nodulation-cell division proteins largely form trimeric efflux pumps. The drug efflux process has been proposed to entail a synchronized motion between subunits of the trimer to advan...

报告介绍 Biosketch：　　Dr. Kaxiras received a PhD in theoretical condensed matter physics from MIT and joined the faculty of Harvard University in 1991. He is the 　　Founding Director of the Institute for Applied Computational Science, served as the Director of the Initiative on Innovative Computing, and his distinctions include Fellow of the American Physical Society and Chartered Physicist of the Institu...

报告介绍 Abstract:　　Understanding the electrochemical reactions at Liquid-Solid interfaces has been a great and long-term interest but challenge for both experimentalists and theorists. Even though tremendous advances have made through numerous techniques, significant uncertainties relating to the reaction intermediates and reaction mechanism remain. The problem is further complicated when Solid-Solid hete...

报告介绍 Abstract： The last few years have witnessed a surge of activity in machine learning approaches applied to materials science.  In this talk I will address both the promise and the limitations of using data science ideas to explore the possibilities of “materials by design”, drawing on examples from recent research in our group.  Applications of our work focus on exploring the p...

报告介绍 报告摘要：　　Quantum phase transitions have attracted a great deal of interest in the study of condensed matter physics. Normally, this refers to continuous transitions that occur at T=0, where the correlation length and time scales diverge, and universal scaling is observed close to the Quantum Critical Point (QCP). Here I will talk about the search for quantum criticality in magnetic compounds: Y...